NPs Basic Information
|
Name |
6,8-dihydroxy-3-(1′R, 2′R-dihydroxypropyl)-isocoumarin
|
| Molecular Formula | C12H12O6 | |
| IUPAC Name* |
3-(1,2-dihydroxypropyl)-6,8-dihydroxyisochromen-1-one
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|
| SMILES |
CC(O)C(O)c1cc2cc(O)cc(O)c2c(=O)o1
|
|
| InChI |
InChI=1S/C12H12O6/c1-5(13)11(16)9-3-6-2-7(14)4-8(15)10(6)12(17)18-9/h2-5,11,13-16H,1H3/t5-,11-/m1/s1
|
|
| InChIKey |
GECBVTPGYWLJDB-BLTYZCFWSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 252.22 | ALogp: | 0.6 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 111.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.225 | MDCK Permeability: | 0.00001130 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.957 |
| Human Intestinal Absorption (HIA): | 0.081 | 20% Bioavailability (F20%): | 0.156 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.074 | Plasma Protein Binding (PPB): | 72.08% |
| Volume Distribution (VD): | 0.83 | Fu: | 27.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.48 | CYP1A2-substrate: | 0.359 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.884 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.298 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.074 |
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ADMET: Excretion
| Clearance (CL): | 5.898 | Half-life (T1/2): | 0.837 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.113 |
| Drug-inuced Liver Injury (DILI): | 0.743 | AMES Toxicity: | 0.045 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.162 |
| Skin Sensitization: | 0.333 | Carcinogencity: | 0.02 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.147 |
| Respiratory Toxicity: | 0.089 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003883 |  |
0.741 | D04AIT |  |
0.359 | ||
| ENC001569 |  |
0.649 | D0K8KX |  |
0.350 | ||
| ENC004556 |  |
0.649 | D02UFG |  |
0.313 | ||
| ENC005299 |  |
0.645 | D07MGA |  |
0.298 | ||
| ENC005394 |  |
0.645 | D07EXH |  |
0.286 | ||
| ENC004438 |  |
0.645 | D04XEG |  |
0.282 | ||
| ENC001542 |  |
0.623 | D0I3RO |  |
0.279 | ||
| ENC004676 |  |
0.623 | D0M8RC |  |
0.268 | ||
| ENC005370 |  |
0.623 | D0I8FI |  |
0.257 | ||
| ENC001951 |  |
0.589 | D08HUC |  |
0.257 | ||